ethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

C34H36N3O5S2+ — CID 59913716

IUPACethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCNOS(=O)(=O)CCCN1/C(=C/C=C(C)/C=C/c2cc[n+](C)c3ccccc23)Oc2cc(SOc3ccccc3)ccc21
InChIInChI=1S/C34H36N3O5S2/c1-4-35-42-44(38,39)24-10-22-37-32-19-18-29(43-41-28-11-6-5-7-12-28)25-33(32)40-34(37)20-16-26(2)15-17-27-21-23-36(3)31-14-9-8-13-30(27)31/h5-9,11-21,23,25,35H,4,10,22,24H2,1-3H3/q+1
InChIKeyZBUIDDCGHXNXJW-UHFFFAOYSA-N
MW630.81 g/mol
LogP6.71
Rot. Bonds13

About ethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

ethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 59913716) has the molecular formula C34H36N3O5S2+ and a molecular weight of 630.81 g/mol. Its IUPAC name is ethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Nameethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID59913716
Molecular FormulaC34H36N3O5S2+
Molecular Weight630.81 g/mol
Exact Mass630.21
IUPAC Nameethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCNOS(=O)(=O)CCCN1/C(=C/C=C(C)/C=C/c2cc[n+](C)c3ccccc23)Oc2cc(SOc3ccccc3)ccc21
InChIInChI=1S/C34H36N3O5S2/c1-4-35-42-44(38,39)24-10-22-37-32-19-18-29(43-41-28-11-6-5-7-12-28)25-33(32)40-34(37)20-16-26(2)15-17-27-21-23-36(3)31-14-9-8-13-30(27)31/h5-9,11-21,23,25,35H,4,10,22,24H2,1-3H3/q+1
InChIKeyZBUIDDCGHXNXJW-UHFFFAOYSA-N
XLogP6.71
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.81
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze ethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The IUPAC name of ethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 59913716) is ethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for ethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The canonical SMILES for ethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCNOS(=O)(=O)CCCN1/C(=C/C=C(C)/C=C/c2cc[n+](C)c3ccccc23)Oc2cc(SOc3ccccc3)ccc21.
What is the InChIKey of ethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is ZBUIDDCGHXNXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N3O5S2/c1-4-35-42-44(38,39)24-10-22-37-32-19-18-29(43-41-28-11-6-5-7-12-28)25-33(32)40-34(37)20-16-26(2)15-17-27-21-23-36(3)31-14-9-8-13-30(27)31/h5-9,11-21,23,25,35H,4,10,22,24H2,1-3H3/q+1.
What are the key properties of ethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
ethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 630.81 g/mol, XLogP of 6.71, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethylamino 3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-6-phenoxysulfanyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59913716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).